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Molecule
3,4-Hexanedione
CAS: 4437-51-8 · C6H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4437-51-8
- Molecular Formula
- C6H10O2
- Molecular Mass
- 114.14 g/mol
Identifiers
CAS Registry Number
4437-51-8
SMILES
CCC(=O)C(=O)CC
InChI Key
KVFQMAZOBTXCAZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3
Names and Synonyms
- 3,4-Hexanedione Systematic Name
- 3,4-Hexanedione Synonym
- Bipropionyl Synonym
- NSC 23255 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.14 g/mol | CAS Common Chemistry |
| 114.14399999999999 g/mol | RDKit | |
| 114.144 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.941 g/cm3 @ 21 °C | CAS Common Chemistry | |
| Boiling Point | 130 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C(=O)CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KVFQMAZOBTXCAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | 3,4-Hexanedione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.9446 | RDKit |
| Molar Refractivity | 30.595999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 114.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 114.14 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O2.
